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877-89-4 molecular structure
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trimethoxy-1,3,5-triazine

ChemBase ID: 148891
Molecular Formular: C6H9N3O3
Molecular Mass: 171.15396
Monoisotopic Mass: 171.06439116
SMILES and InChIs

SMILES:
COc1nc(nc(n1)OC)OC
Canonical SMILES:
COc1nc(OC)nc(n1)OC
InChI:
InChI=1S/C6H9N3O3/c1-10-4-7-5(11-2)9-6(8-4)12-3/h1-3H3
InChIKey:
DFUGJTBMQKRCPI-UHFFFAOYSA-N

Cite this record

CBID:148891 http://www.chembase.cn/molecule-148891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethoxy-1,3,5-triazine
IUPAC Traditional name
trimethoxy-1,3,5-triazine
Synonyms
2,4,6-Trimethoxy-1,3,5-triazine
2,4,6-三甲氧基-1,3,5-三嗪
CAS Number
877-89-4
EC Number
212-896-2
MDL Number
MFCD00142809
PubChem SID
162243063
24865492
PubChem CID
13419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
407879 external link Add to cart Please log in.
Data Source Data ID
PubChem 13419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4190763  LogD (pH = 7.4) 1.4190763 
Log P 1.4190763  Molar Refractivity 41.7492 cm3
Polarizability 15.379773 Å3 Polar Surface Area 66.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135-137 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C6H9N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 407879 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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